[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate

C83H82O18S — CID 132577651

IUPAC[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC2[C@@H](O[C@@H]3[C@H](OC(=O)c4ccccc4)[C@@H](Sc4ccc(C)cc4)O[C@H](COC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)O[C@H](C)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C83H82O18S/c1-55-44-46-66(47-45-55)102-83-77(99-80(87)65-42-26-11-27-43-65)74(71(98-79(86)64-40-24-10-25-41-64)68(97-83)54-93-78(85)63-38-22-9-23-39-63)100-81-76(72(91-51-61-34-18-7-19-35-61)69(56(2)94-81)89-49-59-30-14-5-15-31-59)101-82-75(95-57(3)84)73(92-52-62-36-20-8-21-37-62)70(90-50-60-32-16-6-17-33-60)67(96-82)53-88-48-58-28-12-4-13-29-58/h4-47,56,67-77,81-83H,48-54H2,1-3H3/t56-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76?,77+,81-,82-,83-/m1/s1
InChIKeyNPJCCOWXFXRNSV-ALLGOUMPSA-N
MW1399.62 g/mol
LogP13.85
Rot. Bonds30

About [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate (PubChem CID 132577651) has the molecular formula C83H82O18S and a molecular weight of 1399.62 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
PubChem CID132577651
Molecular FormulaC83H82O18S
Molecular Weight1399.62 g/mol
Exact Mass1398.52
IUPAC Name[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC2[C@@H](O[C@@H]3[C@H](OC(=O)c4ccccc4)[C@@H](Sc4ccc(C)cc4)O[C@H](COC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)O[C@H](C)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C83H82O18S/c1-55-44-46-66(47-45-55)102-83-77(99-80(87)65-42-26-11-27-43-65)74(71(98-79(86)64-40-24-10-25-41-64)68(97-83)54-93-78(85)63-38-22-9-23-39-63)100-81-76(72(91-51-61-34-18-7-19-35-61)69(56(2)94-81)89-49-59-30-14-5-15-31-59)101-82-75(95-57(3)84)73(92-52-62-36-20-8-21-37-62)70(90-50-60-32-16-6-17-33-60)67(96-82)53-88-48-58-28-12-4-13-29-58/h4-47,56,67-77,81-83H,48-54H2,1-3H3/t56-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76?,77+,81-,82-,83-/m1/s1
InChIKeyNPJCCOWXFXRNSV-ALLGOUMPSA-N
XLogP13.85
TPSA197.50 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.62
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2S,4S,5R)-2-[[(3R,4S,6R)-4-[(2R,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91181006
[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71166597
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102497407
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate (CID 132577651) is [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate is CC(=O)O[C@@H]1[C@@H](OC2[C@@H](O[C@@H]3[C@H](OC(=O)c4ccccc4)[C@@H](Sc4ccc(C)cc4)O[C@H](COC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)O[C@H](C)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate?
The InChIKey is NPJCCOWXFXRNSV-ALLGOUMPSA-N. The full InChI is InChI=1S/C83H82O18S/c1-55-44-46-66(47-45-55)102-83-77(99-80(87)65-42-26-11-27-43-65)74(71(98-79(86)64-40-24-10-25-41-64)68(97-83)54-93-78(85)63-38-22-9-23-39-63)100-81-76(72(91-51-61-34-18-7-19-35-61)69(56(2)94-81)89-49-59-30-14-5-15-31-59)101-82-75(95-57(3)84)73(92-52-62-36-20-8-21-37-62)70(90-50-60-32-16-6-17-33-60)67(96-82)53-88-48-58-28-12-4-13-29-58/h4-47,56,67-77,81-83H,48-54H2,1-3H3/t56-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76?,77+,81-,82-,83-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate has a molecular weight of 1399.62 g/mol, XLogP of 13.85, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 132577651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).